2-cyclopropanecarbonyl-1-methyl-1H-imidazole

• ChemBase ID: 273917
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(C(=O)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CC1
• InChI: InChI=1S/C8H10N2O/c1-10-5-4-9-8(10)7(11)6-2-3-6/h4-6H,2-3H2,1H3
• InChIKey: AVNQKXRUXZMUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-cyclopropanecarbonyl-1-methylimidazole
• Synonyms: 2-cyclopropanecarbonyl-1-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD18917251
• PubChem SID: 164329827
• PubChem CID: 54592971

CALCULATED PROPERTIES

• Acid pKa: 17.157349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77700466
• LogD (pH = 7.4): 0.7932289
• Log P: 0.79344046
• Molar Refractivity: 41.1887 cm^3
• Polarizability: 15.613972 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%